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7248-90-0 | 4-oxo-4-phenylbutyl carbamimidothioate 4-methylbenzenesulfonate(1:1)
CAS No: 7248-90-0 Catalog No: AG005H0Y MDL No:
Product Description
Catalog Number:
AG005H0Y
Chemical Name:
4-oxo-4-phenylbutyl carbamimidothioate 4-methylbenzenesulfonate(1:1)
CAS Number:
7248-90-0
Molecular Formula:
C18H22N2O4S2
Molecular Weight:
394.5083
IUPAC Name:
4-methylbenzenesulfonic acid;(4-oxo-4-phenylbutyl) carbamimidothioate
InChI:
InChI=1S/C11H14N2OS.C7H8O3S/c12-11(13)15-8-4-7-10(14)9-5-2-1-3-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,5-6H,4,7-8H2,(H3,12,13);2-5H,1H3,(H,8,9,10)
InChI Key:
YLSXPOUMUBGWBR-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)CCCSC(=N)N.Cc1ccc(cc1)S(=O)(=O)O
NSC Number:
34538
Properties
Complexity:
431
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
394.102g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
394.504g/mol
Monoisotopic Mass:
394.102g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
155A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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